6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one

C12H14N2O3S — CID 115167767

IUPAC6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one
SMILESCNc1ccc2c(c1)N(C(=O)CCS)C(=O)CO2
InChIInChI=1S/C12H14N2O3S/c1-13-8-2-3-10-9(6-8)14(11(15)4-5-18)12(16)7-17-10/h2-3,6,13,18H,4-5,7H2,1H3
InChIKeyINNCXIDTUVIHAW-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.30
Rot. Bonds3

About 6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one

6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one (PubChem CID 115167767) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one
PubChem CID115167767
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one
SMILESCNc1ccc2c(c1)N(C(=O)CCS)C(=O)CO2
InChIInChI=1S/C12H14N2O3S/c1-13-8-2-3-10-9(6-8)14(11(15)4-5-18)12(16)7-17-10/h2-3,6,13,18H,4-5,7H2,1H3
InChIKeyINNCXIDTUVIHAW-UHFFFAOYSA-N
XLogP1.30
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid
CID 115169850
1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione
CID 115175502
methyl 6-(methylamino)-3-oxo-1,4-benzoxazine-4-carboxylate
CID 115190502
4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115140193
2-methyl-3-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 115219347
6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one
CID 115257791
6-(methylamino)-1-[3-(methylamino)propanoyl]-3,4-dihydroquinolin-2-one
CID 115153207
6-amino-4-(2-hydroxyacetyl)-1,4-benzoxazin-3-one
CID 115139606
4-propanoyl-1,4-benzoxazin-3-one
CID 18325679
6-(methylamino)-4-piperidin-4-yl-1,4-benzoxazin-3-one
CID 115118403
4-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 115162804
methyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate
CID 82316757

Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one (CID 115167767) is 6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one is CNc1ccc2c(c1)N(C(=O)CCS)C(=O)CO2.
What is the InChIKey of 6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one?
The InChIKey is INNCXIDTUVIHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-13-8-2-3-10-9(6-8)14(11(15)4-5-18)12(16)7-17-10/h2-3,6,13,18H,4-5,7H2,1H3.
What are the key properties of 6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one?
6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one has a molecular weight of 266.32 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115167767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).